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Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-

PubChem CID
254155
Structure
Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-_small.png
Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-_3D_Structure.png
Molecular Formula
Synonyms
  • 4,6-Dihydroxy-2,3-dimethylbenzaldehyde
  • Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
  • 2990-31-0
  • 5-Methylorcylaldehyde
  • 2,4-Dihydroxy-5,6-dimethylbenzaldehyde
Molecular Weight
166.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-25
Description
2,4-dihydroxy-5,6-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite.
Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl- has been reported in Penicillium citrinum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,6-dihydroxy-2,3-dimethylbenzaldehyde
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H10O3/c1-5-6(2)8(11)3-9(12)7(5)4-10/h3-4,11-12H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LQIYIUJTJNQJTJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=C(C(=C(C=C1O)O)C=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H10O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2990-31-0

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 NSC Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
166.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
169
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
6301
Library
Main library
Total Peaks
46
m/z Top Peak
165
m/z 2nd Highest
166
m/z 3rd Highest
69
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
AD-0-5938-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 Biochemical Reactions

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Gene Co-Occurrences in Literature

8.5 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

10 Biological Test Results

10.1 BioAssay Results

11 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

12 Classification

12.1 ChEBI Ontology

12.2 EPA DSSTox Classification

12.3 LOTUS Tree

12.4 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. ChEBI
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
    https://www.wikidata.org/wiki/Q82029848
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
    https://comptox.epa.gov/dashboard/DTXSID50291789
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
    http://www.nist.gov/srd/nist1a.cfm
  7. SpectraBase
    Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
    https://spectrabase.com/spectrum/I5WQ9cYttcG
  8. Rhea - Annotated Reactions Database
    LICENSE
    Rhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.
    https://www.rhea-db.org/help/license-disclaimer
  9. Springer Nature
  10. Wikidata
    Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
    https://www.wikidata.org/wiki/Q82029848
  11. PubChem
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS